N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H28N4O3S — CID 10205839

IUPACN-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc(CCNC(=O)C2Cc3ccccc3CN2C(=O)CSc2nccc(C)n2)c1
InChIInChI=1S/C26H28N4O3S/c1-18-10-12-28-26(29-18)34-17-24(31)30-16-21-8-4-3-7-20(21)15-23(30)25(32)27-13-11-19-6-5-9-22(14-19)33-2/h3-10,12,14,23H,11,13,15-17H2,1-2H3,(H,27,32)
InChIKeyQCJIPPWPOJQGAD-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.20
Rot. Bonds8

About N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10205839) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10205839
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc(CCNC(=O)C2Cc3ccccc3CN2C(=O)CSc2nccc(C)n2)c1
InChIInChI=1S/C26H28N4O3S/c1-18-10-12-28-26(29-18)34-17-24(31)30-16-21-8-4-3-7-20(21)15-23(30)25(32)27-13-11-19-6-5-9-22(14-19)33-2/h3-10,12,14,23H,11,13,15-17H2,1-2H3,(H,27,32)
InChIKeyQCJIPPWPOJQGAD-UHFFFAOYSA-N
XLogP3.20
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 40663563
tert-butyl 3-[(3-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900995
tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4907314
methyl (3S)-2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8894364
(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59966338
3,4-dihydro-1H-isoquinolin-2-yl-[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanone
CID 109308091
methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42918704
2,2-dichloro-N-[2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 78879212
(3R)-N-[2-(3-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 102260246
N-[2-(3-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 47041879
(3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39966786
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109192060

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10205839) is N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cccc(CCNC(=O)C2Cc3ccccc3CN2C(=O)CSc2nccc(C)n2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QCJIPPWPOJQGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-18-10-12-28-26(29-18)34-17-24(31)30-16-21-8-4-3-7-20(21)15-23(30)25(32)27-13-11-19-6-5-9-22(14-19)33-2/h3-10,12,14,23H,11,13,15-17H2,1-2H3,(H,27,32).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10205839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).